Chemical Components in the PDB

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1O1 : Summary

Code

1O1

One-letter code

X

Molecule name

5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid
OpenEye OEToolkits 1.7.6 5-(4-carboxyphenoxy)-2-[(4-methylphenyl)sulfonylamino]benzoic acid

Formula

C21 H17 N O7 S

Formal charge

0

Molecular weight

427.427 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc2ccc(Oc1ccc(C(=O)O)cc1)cc2C(=O)O)c3ccc(cc3)C
SMILES CACTVS 3.370 Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)C(O)=O)cc2C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccc(cc3)C(=O)O
Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)C(O)=O)cc2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccc(cc3)C(=O)O

IUPAC InChI

InChI=1S/C21H17NO7S/c1-13-2-9-17(10-3-13)30(27,28)22-19-11-8-16(12-18(19)21(25)26)29-15-6-4-14(5-7-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26)

IUPAC InChI key

ZZUNAJGLWXHEFZ-UHFFFAOYSA-N
1O1

wwPDB Information

Atom count

47 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-08

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned